N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2,3,4-trimethoxybenzamide

• ChemBase编号: 660030
• 分子式: C34H38FN3O5
• 平均质量: 587.6810232
• 单一同位素质量: 587.27954955
• SMILES: c1(c(CN(C(=O)c2c(c(c(cc2)OC)OC)OC)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N(Cc1cc2cccc(c2nc1N1CCCC(C1)O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C34H38FN3O5/c1-22-7-5-8-24-19-25(33(36-30(22)24)37-17-6-9-27(39)21-37)20-38(18-16-23-10-12-26(35)13-11-23)34(40)28-14-15-29(41-2)32(43-4)31(28)42-3/h5,7-8,10-15,19,27,39H,6,9,16-18,20-21H2,1-4H3
• InChIKey: GWHLPMOWQCLSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2,3,4-trimethoxybenzamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.5352783
• LogD (pH = 7.4): 5.8222837
• Log P: 5.827574
• 摩尔折射率: 165.7241 cm^3
• 极化性: 63.687386 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.76
• LOG S: -7.22
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 7